2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid

C8H13F3N2O3 — CID 103102923

IUPAC2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC(N)=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-2-13(4-6(12)14)3-5(7(15)16)8(9,10)11/h5H,2-4H2,1H3,(H2,12,14)(H,15,16)
InChIKeyQAASFTGAGIKNSA-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.06
Rot. Bonds6

About 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103102923) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103102923
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC(N)=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-2-13(4-6(12)14)3-5(7(15)16)8(9,10)11/h5H,2-4H2,1H3,(H2,12,14)(H,15,16)
InChIKeyQAASFTGAGIKNSA-UHFFFAOYSA-N
XLogP0.06
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 103102923) is 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid is CCN(CC(N)=O)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is QAASFTGAGIKNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-2-13(4-6(12)14)3-5(7(15)16)8(9,10)11/h5H,2-4H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-2-oxoethyl)-ethylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103102923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).